2,2-dimethyl-4H-1,4-benzoxazin-3-one

C10H11NO2 — CID 10607395

IUPAC2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C10H11NO2/c1-10(2)9(12)11-7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12)
InChIKeyLJRUKUQEIHJTEL-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.80
Rot. Bonds

About 2,2-dimethyl-4H-1,4-benzoxazin-3-one

2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 10607395) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID10607395
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C10H11NO2/c1-10(2)9(12)11-7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12)
InChIKeyLJRUKUQEIHJTEL-UHFFFAOYSA-N
XLogP1.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Acetamide, N-(2-methoxyphenyl)-
CID 7135
Acetoacet-o-anisidide
CID 7078
2-Hydroxy-1,4-benzoxazin-3-one
CID 322636
3-Methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 2763760
o-Ethoxyacetanilide
CID 11383
Phenoxazine
CID 67278
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 26120
2'-(Trifluoromethoxy)acetanilide
CID 600772
6-Chloro-2H-1,4-benzoxazin-3(4H)-one
CID 309259
2H-1,4-benzoxazin-3(4H)-one
CID 72757
8-((6,6-dimethylhepta-2,4-diyn-1-yl)(methyl)amino)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 102008720
2H-1,4-Benzoxazin-3(4H)-one, 4-hydroxy-
CID 69865

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 10607395) is 2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccccc2NC1=O.
What is the InChIKey of 2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LJRUKUQEIHJTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-10(2)9(12)11-7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-4H-1,4-benzoxazin-3-one?
2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 177.20 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10607395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).